4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile

C22H21N3O2S — CID 41380345

IUPAC4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nc3ccccc3c(=O)n2C2CCCC2)cc1
InChIInChI=1S/C22H21N3O2S/c23-15-16-9-11-18(12-10-16)27-13-14-28-22-24-20-8-4-3-7-19(20)21(26)25(22)17-5-1-2-6-17/h3-4,7-12,17H,1-2,5-6,13-14H2
InChIKeyNOEANQJJBOTDER-UHFFFAOYSA-N
MW391.50 g/mol
LogP4.55
Rot. Bonds6

About 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile

4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile (PubChem CID 41380345) has the molecular formula C22H21N3O2S and a molecular weight of 391.50 g/mol. Its IUPAC name is 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile.

Molecular Properties

Compound Name4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile
PubChem CID41380345
Molecular FormulaC22H21N3O2S
Molecular Weight391.50 g/mol
Exact Mass391.14
IUPAC Name4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile
SMILESN#Cc1ccc(OCCSc2nc3ccccc3c(=O)n2C2CCCC2)cc1
InChIInChI=1S/C22H21N3O2S/c23-15-16-9-11-18(12-10-16)27-13-14-28-22-24-20-8-4-3-7-19(20)21(26)25(22)17-5-1-2-6-17/h3-4,7-12,17H,1-2,5-6,13-14H2
InChIKeyNOEANQJJBOTDER-UHFFFAOYSA-N
XLogP4.55
TPSA67.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.50
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-cyclopentyl-2-[2-(4-methoxyphenoxy)ethylsulfanyl]quinazolin-4-one
CID 7988426
3-cyclopropyl-2-[2-(3,5-dimethylphenoxy)ethylsulfanyl]quinazolin-4-one
CID 8979700
3-cyclopentyl-2-[(4-methoxyphenyl)methylsulfanyl]quinazolin-4-one
CID 16578648
3-cyclohexyl-2-(2-piperidin-1-ylethylsulfanyl)quinazolin-4-one
CID 1155402
2-(2-phenoxyethylsulfanyl)-3-phenylquinazolin-4-one
CID 3967996
3-cyclohexyl-2-(pyridin-2-ylmethylsulfanyl)quinazolin-4-one
CID 38921957
5-[(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylmethyl]-7-oxo-1H-pyrazolo[1,5-a]pyrimidine-3-carbonitrile
CID 55727647
4-[2-(1-cyclohexyltetrazol-5-yl)sulfanylethoxy]benzonitrile
CID 27047613
2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanyl-N,N-dimethylacetamide
CID 9362378
2-(3-cyclohexyl-4-oxoquinazolin-2-yl)sulfanyl-N-(cyclopentylcarbamoyl)acetamide
CID 35862431
3-cyclohexyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylquinazolin-4-one
CID 1213864
3-cyclopentyl-2-[(5-ethyl-1,3,4-oxadiazol-2-yl)methylsulfanyl]quinazolin-4-one
CID 18130615

Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile?
The IUPAC name of 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile (CID 41380345) is 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile.
What is the SMILES notation for 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile?
The canonical SMILES for 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile is N#Cc1ccc(OCCSc2nc3ccccc3c(=O)n2C2CCCC2)cc1.
What is the InChIKey of 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile?
The InChIKey is NOEANQJJBOTDER-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O2S/c23-15-16-9-11-18(12-10-16)27-13-14-28-22-24-20-8-4-3-7-19(20)21(26)25(22)17-5-1-2-6-17/h3-4,7-12,17H,1-2,5-6,13-14H2.
What are the key properties of 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile?
4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile has a molecular weight of 391.50 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-cyclopentyl-4-oxoquinazolin-2-yl)sulfanylethoxy]benzonitrile is sourced from PubChem (CID 41380345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).